Structure of PDB 2ps5 Chain B Binding Site BS01

Receptor Information
>2ps5 Chain B (length=353) Species: 5514 (Fusarium sporotrichioides) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ENFPTEYFLNTTVRLLEYIRYRDSNYTREERIENLHYAYNKAAHHFAQPR
QQQLLKVDPKRLQASLQTIVGMVVYSWAKVSKECMADLSIHYTYTLVLDD
SKDDPYPTMVNYFDDLQAGREQAHPWWALVNEHFPNVLRHFGPFCSLNLI
RSTLDFFEGCWIEQYNFGGFPGSHDYPQFLRRMNGLGHCVGASLWPKEQF
NERSLFLEITSAIAQMENWMVWVDDLMSFYKEFDDERDQISLVKNYVVSD
EISLHEALEKLTQDTLHSSKQMVAVFSDKDPQVMDTIECFMHGYVTWHLC
DRRYRLSEIYEKVKEEKTEDAQKFCKFYEQAANVGAVSPSEWAYPPVAQL
ANV
Ligand information
Ligand IDMG
InChIInChI=1S/Mg/q+2
InChIKeyJLVVSXFLKOJNIY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Mg+2]
CACTVS 3.341[Mg++]
FormulaMg
NameMAGNESIUM ION
ChEMBL
DrugBankDB01378
ZINC
PDB chain2ps5 Chain B Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2ps5 Structural and mechanistic analysis of trichodiene synthase using site-directed mutagenesis: probing the catalytic function of tyrosine-295 and the asparagine-225/serine-229/glutamate-233-Mg2+B motif.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		D225 S229 E233
Binding residue
(residue number reindexed from 1)		D224 S228 E232
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y93 T96 L97 D100 R182 K232 R304 Y305
Catalytic site (residue number reindexed from 1) Y92 T95 L96 D99 R181 K231 R303 Y304
Enzyme Commision number 4.2.3.6: trichodiene synthase.
Gene Ontology
Molecular Function
GO:0016829 lyase activity
GO:0016838 carbon-oxygen lyase activity, acting on phosphates
GO:0045482 trichodiene synthase activity
GO:0046872 metal ion binding
Biological Process
GO:0016106 sesquiterpenoid biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2ps5, PDBe:2ps5, PDBj:2ps5
PDBsum2ps5
PubMed17996718
UniProtP13513|TRI5_FUSSP Trichodiene synthase (Gene Name=TRI5)

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